Cletoquine

CAT: 0127-BUP00500-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00500-02Size:5 mg

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CAS Number

4298-15-1

Synonyms

Desethylhydroxychloroquine

Purity

=95%

Smiles

N(C(CCCNCCO)C)C=1C2=C(N=CC1)C=C(Cl)C=C2

Chemical Information

(+-)-Desethylhydroxychloroquine

CAS Number	4298-15-1
PubChem CID	71826
IUPAC Name	2-[4-[(7-chloroquinolin-4-yl)amino]pentylamino]ethanol
Molecular Formula	C16H22ClN3O
Molecular Weight	307.82
XLogP	2.7
Topological Polar Surface Area	57.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	21
Formal Charge	0
Complexity	293

SMILES

CC(CCCNCCO)NC1=C2C=CC(=CC2=NC=C1)Cl

InChI

InChI=1S/C16H22ClN3O/c1-12(3-2-7-18-9-10-21)20-15-6-8-19-16-11-13(17)4-5-14(15)16/h4-6,8,11-12,18,21H,2-3,7,9-10H2,1H3,(H,19,20)

InChIKey

XFICNUNWUREFDP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4298-15-1

CID: 71826

Formula: C16H22ClN3O

MW: 307.82

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	307.82
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	307.1451400
Monoisotopic Mass	307.1451400
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	293
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes